colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation
Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS succinic acid validation. ColabFit, 2023. https://doi.org/10.60732/fa9d54f4 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_nny0vpj1dy9s_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation.
<details><summary>Cite this dataset </summary>Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS succinic acid validation. ColabFit, 2023. https://doi.org/10.60732/fa9d54f4</details>
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DSnny0vpj1dy9s0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org <br><hr>
Dataset Name
DFT polymorphs PNAS 2022 PBE TS succinic acid validation
Description
Succinic acid validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
Dataset authors
Venkat Kapil, Edgar A. Engel
Publication
https://doi.org/10.1073/pnas.2111769119
Original data link
https://doi.org/10.24435/materialscloud:vp-jf
License
CC-BY-4.0
Number of unique molecular configurations
500
Number of atoms
14000
Elements included
C, H, O
Properties included
energy, atomic forces, cauchy stress <br> <hr>
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined). <br>